4-chloro-N,N-dimethyl-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

• ChemBase编号: 743250
• 分子式: C14H16ClN5S2
• 平均质量: 353.89334
• 单一同位素质量: 353.05356522
• SMILES: c1(c2n(C(c3nc(sc3)C)C)ccn2)c(nc(s1)N(C)C)Cl
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1sc(nc1Cl)N(C)C)C
• InChI: InChI=1S/C14H16ClN5S2/c1-8(10-7-21-9(2)17-10)20-6-5-16-13(20)11-12(15)18-14(22-11)19(3)4/h5-8H,1-4H3
• InChIKey: MLQGODVZVCOFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3999534
• LogD (pH = 7.4): 3.5298088
• Log P: 3.5318034
• 摩尔折射率: 102.005 cm^3
• 极化性: 34.76471 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4